Comparison of Smooth Hartree-Fock Pseudopotentials

TL;DR

This study compares the accuracy of two popular scalar-relativistic Hartree-Fock pseudopotentials, TNDF and BFD, in predicting molecular properties for a set of 34 first-row molecules at the Hartree-Fock level.

Contribution

It provides a direct comparison of TNDF and BFD pseudopotentials' performance on molecular geometries and energies, highlighting their relative accuracy.

Findings

TNDF pseudopotentials more accurately reproduce all-electron geometries.

TNDF provides slightly better dissociation energy predictions.

Both pseudopotentials perform well overall.

Abstract

The accuracy of two widely used scalar-relativistic Hartree-Fock pseudopotentials, the Trail-Needs-Dirac-Fock (TNDF) and the Burkatzki-Filippi-Dolg (BFD) pseudopotentials, is assessed. The performance of the pseudopotentials is tested for a chemically representative set of 34 first-row molecules. All comparisons are made at the Hartree-Fock level of theory, and both sets of pseudopotentials give good results. The all-electron equilibrium geometries, molecular dissociation energies, and zero-point vibrational energies are reproduced a little more accurately by the TNDF pseudopotentials than the BFD ones.